potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide

C42H40BClF3KN4O8 — CID 160967288

IUPACpotassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide
SMILESCN1CC[C@@](O)(C#Cc2cccc([B-](F)(F)F)c2)C1=O.COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)ccc1C.COC(=O)c1nc(Cl)ccc1C.[K+]
InChIInChI=1S/C21H20N2O4.C13H12BF3NO2.C8H8ClNO2.K/c1-14-7-8-17(22-18(14)19(24)27-3)16-6-4-5-15(13-16)9-10-21(26)11-12-23(2)20(21)25;1-18-8-7-13(20,12(18)19)6-5-10-3-2-4-11(9-10)14(15,16)17;1-5-3-4-6(9)10-7(5)8(11)12-2;/h4-8,13,26H,11-12H2,1-3H3;2-4,9,20H,7-8H2,1H3;3-4H,1-2H3;/q;-1;;+1/t21-;13-;;/m00../s1
InChIKeyOFFHFTAVCUMMGV-GTTJWZJWSA-N
MW871.16 g/mol
LogP1.31
Rot. Bonds4

About potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide

potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide (PubChem CID 160967288) has the molecular formula C42H40BClF3KN4O8 and a molecular weight of 871.16 g/mol. Its IUPAC name is potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide.

Molecular Properties

Compound Namepotassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide
PubChem CID160967288
Molecular FormulaC42H40BClF3KN4O8
Molecular Weight871.16 g/mol
Exact Mass870.22
IUPAC Namepotassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide
SMILESCN1CC[C@@](O)(C#Cc2cccc([B-](F)(F)F)c2)C1=O.COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)ccc1C.COC(=O)c1nc(Cl)ccc1C.[K+]
InChIInChI=1S/C21H20N2O4.C13H12BF3NO2.C8H8ClNO2.K/c1-14-7-8-17(22-18(14)19(24)27-3)16-6-4-5-15(13-16)9-10-21(26)11-12-23(2)20(21)25;1-18-8-7-13(20,12(18)19)6-5-10-3-2-4-11(9-10)14(15,16)17;1-5-3-4-6(9)10-7(5)8(11)12-2;/h4-8,13,26H,11-12H2,1-3H3;2-4,9,20H,7-8H2,1H3;3-4H,1-2H3;/q;-1;;+1/t21-;13-;;/m00../s1
InChIKeyOFFHFTAVCUMMGV-GTTJWZJWSA-N
XLogP1.31
TPSA159.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.16
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide?
The IUPAC name of potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide (CID 160967288) is potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide.
What is the SMILES notation for potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide?
The canonical SMILES for potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide is CN1CC[C@@](O)(C#Cc2cccc([B-](F)(F)F)c2)C1=O.COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)ccc1C.COC(=O)c1nc(Cl)ccc1C.[K+].
What is the InChIKey of potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide?
The InChIKey is OFFHFTAVCUMMGV-GTTJWZJWSA-N. The full InChI is InChI=1S/C21H20N2O4.C13H12BF3NO2.C8H8ClNO2.K/c1-14-7-8-17(22-18(14)19(24)27-3)16-6-4-5-15(13-16)9-10-21(26)11-12-23(2)20(21)25;1-18-8-7-13(20,12(18)19)6-5-10-3-2-4-11(9-10)14(15,16)17;1-5-3-4-6(9)10-7(5)8(11)12-2;/h4-8,13,26H,11-12H2,1-3H3;2-4,9,20H,7-8H2,1H3;3-4H,1-2H3;/q;-1;;+1/t21-;13-;;/m00../s1.
What are the key properties of potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide?
potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide has a molecular weight of 871.16 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate;trifluoro-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]boranuide is sourced from PubChem (CID 160967288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).